Mol:FLIA1AGS0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
40 44 0 0 0 0 0 0 0 0999 V2000
-1.2121 1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 1.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 -0.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -0.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 -0.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 1.3795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0110 0.9225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5124 1.1164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9928 1.1107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3809 1.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 1.2884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1977 1.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2268 0.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 0.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0270 -0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0270 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 -2.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4639 2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 2.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1551 -0.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0211 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 30 1 0 0 0 0
33 36 1 0 0 0 0
22 1 1 0 0 0 0
24 37 1 0 0 0 0
37 38 1 0 0 0 0
16 39 1 0 0 0 0
39 40 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 37 38
M SBL 2 1 41
M SMT 2 CH2OH
M SVB 2 41 -3.0958 2.2049
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 43
M SMT 1 OCH3
M SVB 1 43 3.4832 -0.4144
S SKP 8
ID FLIA1AGS0014
KNApSAcK_ID C00010159
NAME Formononetin 7-O-(2''-p-hydroxybenzoylglucoside)
CAS_RN 122130-27-2
FORMULA C29H26O11
EXACTMASS 550.147511674
AVERAGEMASS 550.51014
SMILES OCC([C@H](O)1)O[C@@H](Oc(c3)ccc(C4=O)c(OC=C4c(c5)ccc(c5)OC)3)[C@@H](OC(c(c2)ccc(c2)O)=O)[C@H]1O
M END
